5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C21H18N2O3S — CID 60518493

IUPAC5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CC(=O)c4ccoc4C)[nH]c(=O)c23)cc1C
InChIInChI=1S/C21H18N2O3S/c1-11-4-5-14(8-12(11)2)16-10-27-21-19(16)20(25)22-18(23-21)9-17(24)15-6-7-26-13(15)3/h4-8,10H,9H2,1-3H3,(H,22,23,25)
InChIKeyYFHUGKMZZBCWFC-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.60
Rot. Bonds4

About 5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 60518493) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID60518493
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CC(=O)c4ccoc4C)[nH]c(=O)c23)cc1C
InChIInChI=1S/C21H18N2O3S/c1-11-4-5-14(8-12(11)2)16-10-27-21-19(16)20(25)22-18(23-21)9-17(24)15-6-7-26-13(15)3/h4-8,10H,9H2,1-3H3,(H,22,23,25)
InChIKeyYFHUGKMZZBCWFC-UHFFFAOYSA-N
XLogP4.60
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 60518493) is 5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc(CC(=O)c4ccoc4C)[nH]c(=O)c23)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YFHUGKMZZBCWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-11-4-5-14(8-12(11)2)16-10-27-21-19(16)20(25)22-18(23-21)9-17(24)15-6-7-26-13(15)3/h4-8,10H,9H2,1-3H3,(H,22,23,25).
What are the key properties of 5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 378.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-2-[2-(2-methylfuran-3-yl)-2-oxoethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 60518493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).